MMsINC Database Search


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MMsINC code: MMs00226145

Type: Neutral
Formula: C₁₈H₁₆N₆O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)CSc1nncn1-c1ncccc1

InChI:

InChI=1/C18H16N6O2S2/c1-2-26-12-6-7-13-14(9-12)28-17(21-13)22-16(25)10-27-18-23-20-11-24(18)15-5-3-4-8-19-15/h3-9,11H,2,10H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6524 kcal/mol

Physical Properties
Molecular Weight: 412.498 g/mol	logS: -6.03838	SlogP: 3.4015	Reactive groups: 0

Topological Properties
Globularity: 0.00295056	Sterimol/B1: 2.37719	Sterimol/B2: 2.37771	Sterimol/B3: 4.65975
Sterimol/B4: 6.27498	Sterimol/L: 21.9243

Surface and Volume Properties
Accessible surface: 681.763	Positive charged surface: 414.514	Negative charged surface: 267.249	Volume: 361.625
Hydrophobic surface: 486.164	Hydrophilic surface: 195.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.